1,1'-Sulfonylbis(2-methyl-1H-imidazole)

Introduction

CAS No. :	489471-87-6	MDL No. :	MFCD18914518
Formula :	C8H10N4O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UFFDBNIIOIXGQD-UHFFFAOYSA-N
M.W :	226.26	Pubchem ID :	11138825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.15
TPSA :	78.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	-0.59
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	0.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.46 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	3.72 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	5.1 mg/ml ; 0.0225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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